Input File Description

 A string describing the job.
         

 parameter for potential mixing
         

 convergence threshold for scf
         

1    all-electron calculation
2    PP test calculation
3    PP generation
         

0 ... non relativistic calculation
1 ... scalar relativistic calculation
2 ... full relativistic calculation with spin-orbit
         

if .true. writes on files the small component
         

0 ... non spin polarized calculation
1 ... spin-polarized calculation

BEWARE:
not allowed if iswitch=3 (PP generation) or with full
relativistic calculation
         

Exchange-correlation functional.

Examples:
'PZ'    Perdew and Zunger formula for LDA
'PW91'  Perdew and Wang GGA
'BP'    Becke and Perdew GGA
'PBE'   Perdew, Becke and Ernzerhof GGA
'BLYP'  ...

For the complete list, see module "functionals" in ../flib/
The default is 'PZ' for all-electron calculations,
it is read from the PP file in a PP calculation.
         

0 ... no Latter correction
1 ... apply Latter correction
         

0 ... no Self-interaction correction
1 ... apply Self-interaction correction
         

Factor used to convert Ry into eV.
         

Speed of light in a.u..

(Be careful the default value is always used in the
 relativistic exchange.)
         

If .true., the frequency dependent polarizability and van der
Waals coefficient C6 will be computed in Thomas-Fermi and
von Weizsaecker approximation(only for closed-shell ions).
         

Prefix for file names - only for output file names
containing the orbitals, logarithmic derivatives, tests
See below for file names and the content of the file.
         

'low' or 'high'

if 'high' with iswitch=2,3 prints separately core and
valence contributions to the energies. Print the
frozen-core energy.
         

A string with the electronic configuration.

Example:
  '[Ar] 3d10 4s2 4p2.5'

* If lsd=1, spin-up and spin-down state may appear twice
  with the respective occupancy: 3p4 3p2 = 4 up,
  2 down. Otherwise, the Hund's rule is assumed.

* If rel=2, states with jj=l-1/2 are filled first.
  If a state appears twice, the first one has jj=l-1/2,
  the second one jj=l+1/2 (except S states)
  (Use rel_dist if you want to average the electrons
  over all available states.)

Negative occupancies are used to flag unbound states;
they are not actually used.
         

'energy' or 'average'

* if 'energy' the relativistic l-1/2 states are filled first.

* if 'average' the electrons are uniformly distributed
  among all the states with the given l.
         

If .true., a fake pseuopotential file with name X.UPF,
where X is the atomic symbol, is written. It contains
the radial grid and the wavefunctions as specified in input,
plus the info needed to build the Coulomb potential
for an all-electron calculation - for testing only.
         

Valence charge.

zval is automatically calculated from available data.
If the value of zval is provided in input, it will be
checked versus the calculated value. The only case in
which you need to explicitly provide the value of zval
is for noninteger zval (i.e. half core-hole pseudopotentials).
         

1 ... norm-conserving, single-projector PP (old format)
      IMPORTANT: if pseudotype=1 all calculations are done using
      the SEMILOCAL form, not the separable nonlocal form

2 ... norm-conserving, multiple-projector PP in separable form

3 ... ultrasoft PP
         

File where the generated PP is written.

* if the file name ends with "upf" or "UPF",
or in any case for spin-orbit PP (rel=2),
the file is written in UPF format;

* if the file name ends with 'psp' it is
written in native CPMD format (this is currently
an experimental feature); otherwise it is written
in the old "NC" format if pseudotype=1, or
in the old RRKJ format if pseudotype=2 or 3
(no default, must be specified).
         

File containing data needed for PAW reconstruction
of all-electron wavefunctions from PP results.
If you want to use additional states to perform the
reconstruction, add them at the end of the list
of all-electron states.
         

Angular momentum of the local channel.

* lloc=-1 pseudizes the all-electron potential
* lloc>-1 uses the corresponding channel as local PP

NB: if lloc>-1, the corresponding channel must be the last in the
list of wavefunctions appearing after the namelist &inputp
In the relativistic case, if lloc > 0 both the j=lloc-1/2 and
the j=lloc+1/2 wavefunctions must be at the end of the list.
         

Matching radius (a.u.) for local pseudo-potential (no default).
         

If .true. produce a PP with the nonlinear core
correction of Froyen, Cohen, and Louie.
         

If .true. pseudizes the core charge with bessel functions.
         

Matching radius (a.u.) for the smoothing of the core charge.
If not specified, the matching radius is determined
by the condition:  rho_core(rcore) = 2*rho_valence(rcore)
         

* .true. for Troullier-Martins pseudization [PRB 43, 1993 (1991)]

* .false. for Rabe-Rappe-Kaxiras-Joannopoulos pseudization
  [PRB 41, 1227 (1990), erratum PRB 44, 13175 (1991)]
         

Charge at the origin: when the Rabe-Rappe-Kaxiras-Joannopoulos
method with 3 Bessel functions fails, specifying rho0 > 0
may allow to override the problem (using 4 Bessel functions).
Typical values are in the order of 0.01-0.02
         

If .true. produce a PAW dataset, experimental feature
only for pseudotype=3
         

Set it to .true. to save all-electron and pseudo wavefunctions
used in the pseudopotential generation in the UPF file. Only
works for UPFv2 format.
         

 Name of the author.
         

 file containing output PP chi functions
         

 file containing output PP beta functions
         

 file containing output PP qvan functions
         

 file containing output screening potential
         

 file containing output total and core charge
         

 file with the all-electron wfc for generation
         

 file with the norm-conserving wfc for generation
         

 file with the ultra-soft wfc for generation
         

 the number of configurations to be tested
         

File containing the PP.

* If the file name contains  ".upf" or ".UPF",
the file is assumed to be in UPF format;

* else if the file name contains ".rrkj3" or ".RRKJ3",
the old RRKJ format is first tried;

* otherwise, the old NC format is read.

IMPORTANT: in the latter case, all calculations are done
using the SEMILOCAL form, not the separable nonlocal form.
Use the UPF format if you want to test the separable form!
         

 Radius of the box used with spherical Bessel functions.
         

A string containing the test valence electronic
configuration nc, nc=1,nconf. Same syntax as for "config".
If configts(i) is not set, the electron configuration
is read from the cards following the namelist.
         

0 or 1. It is the value of lsd used in the i-th test.
Allows to make simultaneously spin-polarized and
spin-unpolarized tests.
         

If .true. only the core wavefunctions of the first
configuration are calculated. The eigenvalues, orbitals
and energies of the other configurations are calculated
with the core of the first configuration.
The first configuration must be spin-unpolarized.